bicyclopyrone_CONF589_octanol

Title:	bicyclopyrone_CONF589_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377088
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bicyclopyrone_CONF589_octanol
F	-4.740018	-1.694936	1.390238
F	-5.433509	-1.044237	-0.534501
F	-4.818698	-3.086583	-0.249479
O	0.670404	-1.366649	1.359379
O	3.234784	0.921290	-1.854206
O	0.880725	0.347563	-2.418551
O	-0.428325	2.223197	-0.373208
O	1.870735	3.365651	1.013659
N	-2.725211	-0.292729	0.219548
C	2.983163	-0.951638	1.756424
C	4.217447	0.296956	0.202448
C	3.748888	0.363012	1.650745
C	3.934263	-1.966936	1.075612
C	4.794204	-1.135250	0.104491
C	1.701678	-0.853537	0.960401
C	3.033088	0.371699	-0.697500
C	1.803245	-0.160496	-0.326266
C	0.712158	-0.070752	-1.267500
C	-0.654202	-0.552945	-0.908152
C	-1.515465	0.153385	-0.061133
C	-1.107189	-1.725275	-1.483004
C	-1.125100	1.456057	0.575061
C	-2.375208	-2.195632	-1.172848
C	-3.133788	-1.438580	-0.305200
C	-4.534697	-1.824520	0.078774
C	-0.324835	3.595197	-0.068805
C	0.577600	3.910214	1.109187
C	2.659722	3.914058	-0.013669
H	2.735471	-1.238021	2.778510
H	4.940880	1.062717	-0.078679
H	3.140735	1.240746	1.871221
H	4.607024	0.367563	2.325387
H	4.556023	-2.440090	1.835443
H	3.390704	-2.767583	0.572470
H	4.785969	-1.522663	-0.914638
H	5.835681	-1.107612	0.425812
H	-0.472351	-2.289877	-2.153736
H	-2.036824	1.962149	0.913680
H	-0.518487	1.258487	1.469400
H	-2.736856	-3.117130	-1.605954
H	-1.313360	4.025613	0.142960
H	0.039982	4.076607	-0.978497
H	0.611937	5.005066	1.210437
H	0.149894	3.522675	2.037194
H	2.672240	5.010411	0.022079
H	3.681781	3.562120	0.129012
H	2.335282	3.614359	-1.015048
H	2.382942	0.832705	-2.381806

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C25	1.333749
F2	C25	1.338959
F3	C25	1.334620
O4	C15	1.219013
O5	C16	1.296418
O5	H48	1.005904
O6	C18	1.236253
O7	C22	1.404711
O7	C26	1.409168
O8	C28	1.406646
O8	C27	1.406369
N9	C24	1.324866
N9	C20	1.319578
C10	C12	1.525060
C10	C13	1.548847
C10	C15	1.511780
C10	H29	1.089966
C11	C12	1.523639
C11	C14	1.547081
C11	C16	1.489362
C11	H30	1.090311
C12	H31	1.090356
C12	H32	1.091586
C13	H34	1.090708
C13	H33	1.089864
C13	C14	1.540869
C14	H35	1.090312
C14	H36	1.090268
C15	C17	1.464969
C16	C17	1.390525
C17	C18	1.443761
C18	C19	1.492843
C19	C21	1.382031
C19	C20	1.399327
C20	C22	1.501360
C21	H37	1.082440
C21	C23	1.387553
C22	H38	1.096372
C22	H39	1.098570
C23	C24	1.378907
C23	H40	1.080522
C24	C25	1.502974
C26	H42	1.091965
C26	H41	1.098765
C26	C27	1.517000
C27	H44	1.092848
C27	H43	1.100060
C28	H45	1.097007
C28	H46	1.090332
C28	H47	1.094459

Solvation input


CPCM Dielectric	-0.03778211Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.66036120	Eh
Nuclear Repulsion	2881.71648653	Eh
Electronic Energy	-4348.37684773	Eh
One Electron Energy	-7743.16753884	Eh
Two Electron Energy	3394.79069111	Eh
Potential Energy	-2927.53076188	Eh
Kinetic Energy	1460.87040068	Eh
Virial Ratio	2.00396336
Dispersion correction	-0.028564158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.33195	-46.88332	3.44864
y	24.89047	-23.85107	1.03940
z	5.62655	-5.74737	-0.12081
μ [Debye]			9.16036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6603612	Eh
Final Single Point Energy	-1466.68892535
CPCM Dielectric	-0.03778211	Eh
Nuclear Repulsion	2881.71648653	Eh
Dispersion correction	-0.028564158	Eh

Report data

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